1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

C18H26BN3O2 — CID 101485310

IUPAC1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCCCc1nnn(Cc2ccccc2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BN3O2/c1-6-10-15-16(19-23-17(2,3)18(4,5)24-19)22(21-20-15)13-14-11-8-7-9-12-14/h7-9,11-12H,6,10,13H2,1-5H3
InChIKeyGJQFUQHZAGZNNS-UHFFFAOYSA-N
MW327.24 g/mol
LogP2.58
Rot. Bonds5

About 1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (PubChem CID 101485310) has the molecular formula C18H26BN3O2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.

Molecular Properties

Compound Name1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
PubChem CID101485310
Molecular FormulaC18H26BN3O2
Molecular Weight327.24 g/mol
Exact Mass327.21
IUPAC Name1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCCCc1nnn(Cc2ccccc2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BN3O2/c1-6-10-15-16(19-23-17(2,3)18(4,5)24-19)22(21-20-15)13-14-11-8-7-9-12-14/h7-9,11-12H,6,10,13H2,1-5H3
InChIKeyGJQFUQHZAGZNNS-UHFFFAOYSA-N
XLogP2.58
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The IUPAC name of 1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (CID 101485310) is 1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.
What is the SMILES notation for 1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The canonical SMILES for 1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is CCCc1nnn(Cc2ccccc2)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The InChIKey is GJQFUQHZAGZNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BN3O2/c1-6-10-15-16(19-23-17(2,3)18(4,5)24-19)22(21-20-15)13-14-11-8-7-9-12-14/h7-9,11-12H,6,10,13H2,1-5H3.
What are the key properties of 1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole has a molecular weight of 327.24 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is sourced from PubChem (CID 101485310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).